CID 16750134

Til

Structural Information

Molecular Formula
C16H17NO4
SMILES
C1=CC=C(C(=C1)CNC2=C(C=C(C=C2)CCC(=O)O)O)O
InChI
InChI=1S/C16H17NO4/c18-14-4-2-1-3-12(14)10-17-13-7-5-11(9-15(13)19)6-8-16(20)21/h1-5,7,9,17-19H,6,8,10H2,(H,20,21)
InChIKey
SGINYMULYQJGDS-UHFFFAOYSA-N
Compound name
3-[3-hydroxy-4-[(2-hydroxyphenyl)methylamino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.123026 165.0
[M+Na]+ 310.104968 170.9
[M-H]- 286.108474 167.9
[M+NH4]+ 305.149573 178.1
[M+K]+ 326.078908 166.4
[M+H-H2O]+ 270.113010 157.5
[M+HCOO]- 332.113951 185.1
[M+CH3COO]- 346.129601 197.8
[M+Na-2H]- 308.090416 167.7
[M]+ 287.11520142 164.1
[M]- 287.11629858 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.